N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-methoxypyrimidin-4-amine

• ChemBase ID: 792538
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: n1c(cc(nc1)OC)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: COc1ncnc(c1)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C15H17N3O3/c1-19-15-8-14(17-10-18-15)16-9-11-3-4-12-13(7-11)21-6-2-5-20-12/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,16,17,18)
• InChIKey: IUAVWMLPMNEZIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-methoxypyrimidin-4-amine
• IUPAC Traditional name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-methoxypyrimidin-4-amine
• Synonyms: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-methoxypyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.08271
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7643238
• LogD (pH = 7.4): 1.850109
• Log P: 1.8513228
• Molar Refractivity: 80.4417 cm^3
• Polarizability: 29.795519 Å^3
• Polar Surface Area: 65.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.99
• LOG S: -3.85
• Polar Surface Area: 65.5 Å^2
• Rotatable Bonds: 4